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THE PREDICTION OF NUCLEAR-QUADRUPOLE MOMENTS FROM ABINITIO QUANTUM CHEMICAL STUDIES ON SMALL MOLECULES .2. THE ELECTRIC-FIELD GRADIENTS AT THE O-17, CL-35, AND H-2 NUCLEI IN CO, NO+, OH-, H2O, CH2O, HCL, LICL, AND FCI
被引:48
作者
:
CUMMINS, PL
论文数:
0
引用数:
0
h-index:
0
CUMMINS, PL
BACSKAY, GB
论文数:
0
引用数:
0
h-index:
0
BACSKAY, GB
HUSH, NS
论文数:
0
引用数:
0
h-index:
0
HUSH, NS
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1987年
/ 87卷
/ 01期
关键词
:
D O I
:
10.1063/1.453586
中图分类号
:
O64 [物理化学(理论化学)、化学物理学];
学科分类号
:
070304 ;
081704 ;
摘要
:
引用
收藏
页码:416 / 423
页数:8
相关论文
共 58 条
[1]
THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
SCHARF, P
EHRHARDT, C
论文数:
0
引用数:
0
h-index:
0
EHRHARDT, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(02)
: 890
-
898
[2]
MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe
AHLRICHS, R
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1979,
17
(1-2)
: 31
-
45
[3]
IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
AHLRICHS, R
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
BOHM, HJ
EHRHARDT, C
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
EHRHARDT, C
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
SCHARF, P
SCHIFFER, H
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
SCHIFFER, H
LISCHKA, H
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
LISCHKA, H
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
SCHINDLER, M
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(03)
: 200
-
208
[4]
AHLRICHS R, 1983, METHODS COMPUTATIONA
[5]
SCF AND CI CALCULATIONS OF THE ONE-ELECTRON PROPERTIES OF CARBON-MONOXIDE AS A FUNCTION OF INTER-NUCLEAR DISTANCE
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
机构:
University Chemical Laboratory, Cambridge
AMOS, RD
[J].
CHEMICAL PHYSICS LETTERS,
1979,
68
(2-3)
: 536
-
539
[6]
[Anonymous], [No title captured]
[7]
CALCULATION OF HYPERFINE CONSTANTS FOR B11 ANDABSOLUTE TRANSITION PROBABILITIES IN ODD-ODD N 017
BESSIS, N
论文数:
0
引用数:
0
h-index:
0
BESSIS, N
MOSER, CM
论文数:
0
引用数:
0
h-index:
0
MOSER, CM
LEFEBVREBRION, H
论文数:
0
引用数:
0
h-index:
0
LEFEBVREBRION, H
[J].
PHYSICAL REVIEW,
1962,
128
(01):
: 213
-
&
[8]
TEMPERATURE-DEPENDENT CHEMICAL SHIFTS IN NMR SPECTRA OF GASES
BUCKINGHAM, AD
论文数:
0
引用数:
0
h-index:
0
BUCKINGHAM, AD
[J].
JOURNAL OF CHEMICAL PHYSICS,
1962,
36
(11)
: 3096
-
&
[9]
HARTREE-FOCK WAVEFUNCTIONS POTENTIAL CURVES AND MOLECULAR PROPERTIES FOR OH-(1SIGMA+) AND SH-(1SIGMA+)
CADE, PE
论文数:
0
引用数:
0
h-index:
0
CADE, PE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(07)
: 2390
-
&
[10]
A VARIATIONAL METHOD FOR THE CALCULATION OF VIBRATIONAL LEVELS OF ANY TRIATOMIC MOLECULE
CARTER, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
CARTER, S
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
HANDY, NC
[J].
MOLECULAR PHYSICS,
1982,
47
(06)
: 1445
-
1455
←
1
2
3
4
5
6
→
共 58 条
[1]
THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
SCHARF, P
EHRHARDT, C
论文数:
0
引用数:
0
h-index:
0
EHRHARDT, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(02)
: 890
-
898
[2]
MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe
AHLRICHS, R
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1979,
17
(1-2)
: 31
-
45
[3]
IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
AHLRICHS, R
BOHM, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
BOHM, HJ
EHRHARDT, C
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
EHRHARDT, C
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
SCHARF, P
SCHIFFER, H
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
SCHIFFER, H
LISCHKA, H
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
LISCHKA, H
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
机构:
VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
SCHINDLER, M
[J].
JOURNAL OF COMPUTATIONAL CHEMISTRY,
1985,
6
(03)
: 200
-
208
[4]
AHLRICHS R, 1983, METHODS COMPUTATIONA
[5]
SCF AND CI CALCULATIONS OF THE ONE-ELECTRON PROPERTIES OF CARBON-MONOXIDE AS A FUNCTION OF INTER-NUCLEAR DISTANCE
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
机构:
University Chemical Laboratory, Cambridge
AMOS, RD
[J].
CHEMICAL PHYSICS LETTERS,
1979,
68
(2-3)
: 536
-
539
[6]
[Anonymous], [No title captured]
[7]
CALCULATION OF HYPERFINE CONSTANTS FOR B11 ANDABSOLUTE TRANSITION PROBABILITIES IN ODD-ODD N 017
BESSIS, N
论文数:
0
引用数:
0
h-index:
0
BESSIS, N
MOSER, CM
论文数:
0
引用数:
0
h-index:
0
MOSER, CM
LEFEBVREBRION, H
论文数:
0
引用数:
0
h-index:
0
LEFEBVREBRION, H
[J].
PHYSICAL REVIEW,
1962,
128
(01):
: 213
-
&
[8]
TEMPERATURE-DEPENDENT CHEMICAL SHIFTS IN NMR SPECTRA OF GASES
BUCKINGHAM, AD
论文数:
0
引用数:
0
h-index:
0
BUCKINGHAM, AD
[J].
JOURNAL OF CHEMICAL PHYSICS,
1962,
36
(11)
: 3096
-
&
[9]
HARTREE-FOCK WAVEFUNCTIONS POTENTIAL CURVES AND MOLECULAR PROPERTIES FOR OH-(1SIGMA+) AND SH-(1SIGMA+)
CADE, PE
论文数:
0
引用数:
0
h-index:
0
CADE, PE
[J].
JOURNAL OF CHEMICAL PHYSICS,
1967,
47
(07)
: 2390
-
&
[10]
A VARIATIONAL METHOD FOR THE CALCULATION OF VIBRATIONAL LEVELS OF ANY TRIATOMIC MOLECULE
CARTER, S
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
CARTER, S
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
UNIV CAMBRIDGE,DEPT CHEM,MECAN THEOR LAB,CAMBRIDGE CB2 1EW,ENGLAND
HANDY, NC
[J].
MOLECULAR PHYSICS,
1982,
47
(06)
: 1445
-
1455
←
1
2
3
4
5
6
→